REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kml_1_Q DATA FIRST_RESID 13 DATA SEQUENCE TRRVDDATVA IRCAINNLIV ELIRGTGSYN RSSFESSSGL VWTSGPAGEG DATA SEQUENCE SYSITTPSQF VFLSSAWADP IELINLCTNA LGNQFQTQQA RTVVQRQFSE DATA SEQUENCE VWKPSPQVTV RFPDSDFKVY RYNAVLDPLV TALLGAFDTR N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.705 174.700 0.008 0.000 1.109 13 T CA 0.000 62.103 62.100 0.005 0.000 1.349 13 T CB 0.000 68.871 68.868 0.005 0.000 0.612 14 R N 1.624 122.129 120.500 0.008 0.000 2.593 14 R HA 0.377 4.696 4.340 -0.035 0.000 0.282 14 R C 1.613 177.919 176.300 0.010 0.000 1.300 14 R CA -0.581 55.526 56.100 0.011 0.000 1.221 14 R CB 0.536 30.844 30.300 0.012 0.000 1.157 14 R HN 0.505 nan 8.270 nan 0.000 0.555 15 R N 1.550 122.056 120.500 0.010 0.000 2.193 15 R HA -0.004 4.315 4.340 -0.035 0.000 0.213 15 R C 0.626 176.933 176.300 0.011 0.000 1.055 15 R CA 0.776 56.880 56.100 0.007 0.000 0.995 15 R CB 0.497 30.800 30.300 0.006 0.000 0.893 15 R HN 0.250 nan 8.270 nan 0.000 0.459 16 V N 1.497 121.423 119.914 0.021 0.000 3.415 16 V HA 0.035 4.134 4.120 -0.035 0.000 0.325 16 V C -0.158 175.959 176.094 0.038 0.000 1.313 16 V CA 0.626 62.946 62.300 0.033 0.000 1.228 16 V CB 0.497 32.346 31.823 0.044 0.000 1.131 16 V HN 0.200 nan 8.190 nan 0.000 0.433 17 D N -0.620 119.796 120.400 0.026 0.000 2.474 17 D HA 0.072 4.691 4.640 -0.035 0.000 0.213 17 D C 1.196 177.506 176.300 0.017 0.000 1.120 17 D CA 0.215 54.231 54.000 0.027 0.000 0.836 17 D CB 0.637 41.450 40.800 0.022 0.000 1.019 17 D HN 0.310 nan 8.370 nan 0.000 0.507 18 D N 0.420 120.824 120.400 0.007 0.000 2.262 18 D HA 0.094 4.713 4.640 -0.035 0.000 0.212 18 D C 2.000 178.289 176.300 -0.017 0.000 0.964 18 D CA 0.516 54.512 54.000 -0.006 0.000 0.875 18 D CB 0.022 40.816 40.800 -0.010 0.000 0.996 18 D HN 0.073 nan 8.370 nan 0.000 0.497 19 A N 0.486 123.298 122.820 -0.014 0.000 1.930 19 A HA -0.115 4.184 4.320 -0.035 0.000 0.217 19 A C 2.238 179.799 177.584 -0.038 0.000 1.175 19 A CA 1.693 53.708 52.037 -0.036 0.000 0.627 19 A CB -0.832 18.157 19.000 -0.017 0.000 0.815 19 A HN 0.171 nan 8.150 nan 0.000 0.443 20 T N -0.501 114.066 114.554 0.022 0.000 2.788 20 T HA -0.100 4.229 4.350 -0.035 0.000 0.268 20 T C 1.810 176.533 174.700 0.039 0.000 1.044 20 T CA 1.517 63.663 62.100 0.076 0.000 1.139 20 T CB -0.286 68.653 68.868 0.118 0.000 0.867 20 T HN 0.144 nan 8.240 nan 0.000 0.454 21 V N 1.327 121.246 119.914 0.008 0.000 2.453 21 V HA -0.076 4.024 4.120 -0.035 0.000 0.247 21 V C 2.756 178.820 176.094 -0.050 0.000 1.048 21 V CA 1.511 63.806 62.300 -0.009 0.000 1.049 21 V CB -0.909 30.909 31.823 -0.009 0.000 0.672 21 V HN 0.514 nan 8.190 nan 0.000 0.457 22 A N -0.193 122.578 122.820 -0.081 0.000 1.929 22 A HA -0.088 4.211 4.320 -0.035 0.000 0.216 22 A C 2.115 179.570 177.584 -0.214 0.000 1.176 22 A CA 1.444 53.404 52.037 -0.129 0.000 0.628 22 A CB -0.428 18.495 19.000 -0.129 0.000 0.816 22 A HN 0.499 nan 8.150 nan 0.000 0.444 23 I N -1.016 119.388 120.570 -0.275 0.000 2.394 23 I HA -0.216 3.933 4.170 -0.035 0.000 0.251 23 I C 2.736 178.665 176.117 -0.313 0.000 1.136 23 I CA 1.054 62.060 61.300 -0.490 0.000 1.425 23 I CB -0.252 37.344 38.000 -0.673 0.000 1.079 23 I HN 0.281 nan 8.210 nan 0.000 0.425 24 R N -0.433 119.996 120.500 -0.118 0.000 2.080 24 R HA -0.044 4.275 4.340 -0.035 0.000 0.222 24 R C 2.398 178.669 176.300 -0.049 0.000 1.107 24 R CA 1.175 57.267 56.100 -0.014 0.000 0.980 24 R CB -0.498 29.839 30.300 0.062 0.000 0.879 24 R HN 0.351 nan 8.270 nan 0.000 0.439 25 C N 0.441 119.699 119.300 -0.070 0.000 2.411 25 C HA -0.072 4.367 4.460 -0.035 0.000 0.279 25 C C 2.825 177.756 174.990 -0.097 0.000 1.288 25 C CA 0.917 59.894 59.018 -0.068 0.000 1.764 25 C CB -0.824 26.876 27.740 -0.066 0.000 1.974 25 C HN 0.582 nan 8.230 nan 0.000 0.498 26 A N 0.043 122.767 122.820 -0.160 0.000 1.897 26 A HA -0.008 4.291 4.320 -0.035 0.000 0.215 26 A C 1.979 179.450 177.584 -0.188 0.000 1.181 26 A CA 1.207 53.122 52.037 -0.204 0.000 0.620 26 A CB -0.469 18.336 19.000 -0.325 0.000 0.821 26 A HN 0.570 nan 8.150 nan 0.000 0.443 27 I N 0.079 120.542 120.570 -0.177 0.000 2.315 27 I HA -0.253 3.896 4.170 -0.035 0.000 0.248 27 I C 2.110 178.212 176.117 -0.026 0.000 1.117 27 I CA 1.393 62.630 61.300 -0.105 0.000 1.404 27 I CB -0.484 37.511 38.000 -0.008 0.000 1.071 27 I HN 0.440 nan 8.210 nan 0.000 0.419 28 N N 0.813 119.501 118.700 -0.021 0.000 2.142 28 N HA -0.144 4.575 4.740 -0.035 0.000 0.186 28 N C 1.524 177.030 175.510 -0.006 0.000 1.023 28 N CA 0.974 54.024 53.050 0.000 0.000 0.852 28 N CB -0.092 38.395 38.487 -0.000 0.000 0.998 28 N HN 0.275 nan 8.380 nan 0.000 0.424 29 N N 1.017 119.700 118.700 -0.028 0.000 2.223 29 N HA -0.115 4.604 4.740 -0.035 0.000 0.185 29 N C 1.637 177.140 175.510 -0.011 0.000 1.016 29 N CA 0.563 53.598 53.050 -0.024 0.000 0.863 29 N CB -0.323 38.138 38.487 -0.043 0.000 0.983 29 N HN 0.215 nan 8.380 nan 0.000 0.429 30 L N 0.850 122.063 121.223 -0.015 0.000 2.072 30 L HA 0.119 4.438 4.340 -0.035 0.000 0.205 30 L C 1.876 178.776 176.870 0.050 0.000 1.079 30 L CA 1.115 55.966 54.840 0.018 0.000 0.752 30 L CB -0.447 41.617 42.059 0.009 0.000 0.906 30 L HN 0.045 nan 8.230 nan 0.000 0.436 31 I N -1.399 119.200 120.570 0.048 0.000 2.286 31 I HA -0.276 3.873 4.170 -0.035 0.000 0.248 31 I C 2.333 178.476 176.117 0.044 0.000 1.115 31 I CA 1.065 62.401 61.300 0.059 0.000 1.392 31 I CB -0.303 37.732 38.000 0.057 0.000 1.065 31 I HN 0.070 nan 8.210 nan 0.000 0.418 32 V N 0.615 120.547 119.914 0.031 0.000 2.380 32 V HA -0.280 3.819 4.120 -0.035 0.000 0.251 32 V C 2.426 178.537 176.094 0.029 0.000 1.063 32 V CA 1.817 64.132 62.300 0.025 0.000 1.055 32 V CB -0.573 31.259 31.823 0.016 0.000 0.657 32 V HN 0.440 nan 8.190 nan 0.000 0.455 33 E N -0.418 119.805 120.200 0.037 0.000 2.102 33 E HA 0.022 4.351 4.350 -0.035 0.000 0.190 33 E C 2.245 178.878 176.600 0.056 0.000 0.971 33 E CA 0.556 56.983 56.400 0.044 0.000 0.821 33 E CB -0.201 29.529 29.700 0.049 0.000 0.777 33 E HN 0.495 nan 8.360 nan 0.000 0.460 34 L N 0.809 122.074 121.223 0.070 0.000 2.127 34 L HA -0.166 4.154 4.340 -0.035 0.000 0.211 34 L C 2.501 179.401 176.870 0.050 0.000 1.089 34 L CA 0.912 55.798 54.840 0.077 0.000 0.757 34 L CB -0.400 41.715 42.059 0.093 0.000 0.899 34 L HN 0.099 nan 8.230 nan 0.000 0.434 35 I N -0.388 120.205 120.570 0.039 0.000 2.252 35 I HA -0.261 3.888 4.170 -0.035 0.000 0.245 35 I C 2.474 178.600 176.117 0.015 0.000 1.102 35 I CA 1.232 62.546 61.300 0.023 0.000 1.385 35 I CB -0.188 37.825 38.000 0.021 0.000 1.064 35 I HN 0.217 nan 8.210 nan 0.000 0.414 36 R N 0.568 121.081 120.500 0.020 0.000 2.316 36 R HA 0.017 4.337 4.340 -0.035 0.000 0.202 36 R C 1.643 177.952 176.300 0.015 0.000 1.029 36 R CA 0.759 56.868 56.100 0.016 0.000 1.018 36 R CB -0.101 30.211 30.300 0.020 0.000 0.888 36 R HN 0.572 nan 8.270 nan 0.000 0.471 37 G N 0.924 109.737 108.800 0.022 0.000 2.299 37 G HA2 -0.363 3.576 3.960 -0.035 0.000 0.237 37 G HA3 -0.363 3.576 3.960 -0.035 0.000 0.237 37 G C 0.526 175.452 174.900 0.044 0.000 1.027 37 G CA 0.332 45.446 45.100 0.023 0.000 0.619 37 G HN 0.474 nan 8.290 nan 0.000 0.513 38 T N -0.754 113.823 114.554 0.038 0.000 2.830 38 T HA 0.420 4.750 4.350 -0.035 0.000 0.282 38 T C 1.835 176.567 174.700 0.054 0.000 1.024 38 T CA 1.668 63.788 62.100 0.033 0.000 1.144 38 T CB 0.828 69.720 68.868 0.041 0.000 1.035 38 T HN 2.409 nan 8.240 nan 0.000 0.507 39 G N 2.269 111.070 108.800 0.002 0.000 2.159 39 G HA2 -0.180 3.760 3.960 -0.035 0.000 0.227 39 G HA3 -0.180 3.760 3.960 -0.035 0.000 0.227 39 G C 0.102 175.048 174.900 0.076 0.000 0.986 39 G CA -0.072 45.066 45.100 0.065 0.000 0.651 39 G HN 1.103 nan 8.290 nan 0.000 0.523 40 S N 0.111 115.805 115.700 -0.009 0.000 2.442 40 S HA 0.760 5.210 4.470 -0.035 0.000 0.297 40 S C -0.808 173.843 174.600 0.086 0.000 1.131 40 S CA -0.385 57.936 58.200 0.201 0.000 1.092 40 S CB 1.079 64.451 63.200 0.286 0.000 0.998 40 S HN 0.330 nan 8.310 nan 0.000 0.478 41 Y N 2.350 122.903 120.300 0.421 0.000 2.485 41 Y HA 0.493 5.021 4.550 -0.038 0.000 0.345 41 Y C 0.410 176.174 175.900 -0.227 0.000 0.998 41 Y CA -1.149 57.028 58.100 0.128 0.000 1.059 41 Y CB 1.425 40.004 38.460 0.198 0.000 1.234 41 Y HN 0.677 nan 8.280 nan 0.000 0.461 42 N N 0.497 118.902 118.700 -0.491 0.000 2.531 42 N HA 0.350 5.070 4.740 -0.035 0.000 0.290 42 N C 0.758 175.689 175.510 -0.964 0.000 1.257 42 N CA -1.121 51.468 53.050 -0.768 0.000 0.863 42 N CB 0.730 38.590 38.487 -1.046 0.000 1.320 42 N HN 0.650 nan 8.380 nan 0.000 0.538 43 R N -0.355 119.691 120.500 -0.756 0.000 2.153 43 R HA -0.225 4.094 4.340 -0.035 0.000 0.252 43 R C 1.621 177.688 176.300 -0.388 0.000 1.158 43 R CA 2.231 57.961 56.100 -0.617 0.000 0.975 43 R CB -0.446 29.756 30.300 -0.163 0.000 0.871 43 R HN 0.683 nan 8.270 nan 0.000 0.450 44 S N -0.428 115.096 115.700 -0.293 0.000 2.345 44 S HA -0.117 4.332 4.470 -0.035 0.000 0.220 44 S C 1.942 176.446 174.600 -0.161 0.000 1.031 44 S CA 1.635 59.731 58.200 -0.174 0.000 0.996 44 S CB -0.259 62.867 63.200 -0.124 0.000 0.882 44 S HN 0.642 nan 8.310 nan 0.000 0.445 45 S N 0.273 115.884 115.700 -0.150 0.000 2.461 45 S HA 0.013 4.462 4.470 -0.035 0.000 0.228 45 S C 1.638 176.203 174.600 -0.059 0.000 1.005 45 S CA 0.683 58.869 58.200 -0.024 0.000 0.942 45 S CB -0.787 62.479 63.200 0.110 0.000 0.776 45 S HN 0.627 nan 8.310 nan 0.000 0.514 46 F N 2.729 122.426 119.950 -0.421 0.000 2.113 46 F HA 0.102 4.612 4.527 -0.028 0.000 0.297 46 F C 2.161 177.638 175.800 -0.539 0.000 1.103 46 F CA 1.575 59.195 58.000 -0.634 0.000 1.248 46 F CB -0.388 37.963 39.000 -1.082 0.000 0.999 46 F HN 0.166 nan 8.300 nan 0.000 0.475 47 E N -0.577 119.323 120.200 -0.500 0.000 2.208 47 E HA -0.146 4.183 4.350 -0.035 0.000 0.193 47 E C 2.309 178.684 176.600 -0.375 0.000 0.988 47 E CA 0.960 57.086 56.400 -0.456 0.000 0.828 47 E CB -0.193 29.475 29.700 -0.054 0.000 0.763 47 E HN 0.407 nan 8.360 nan 0.000 0.478 48 S N 0.754 116.287 115.700 -0.279 0.000 2.355 48 S HA -0.126 4.324 4.470 -0.035 0.000 0.222 48 S C 2.100 176.564 174.600 -0.227 0.000 1.031 48 S CA 1.687 59.773 58.200 -0.190 0.000 0.993 48 S CB -0.042 63.092 63.200 -0.109 0.000 0.859 48 S HN 0.309 nan 8.310 nan 0.000 0.453 49 S N 0.579 116.107 115.700 -0.287 0.000 2.503 49 S HA 0.092 4.541 4.470 -0.035 0.000 0.217 49 S C 1.905 176.239 174.600 -0.444 0.000 0.999 49 S CA 0.734 58.791 58.200 -0.238 0.000 0.914 49 S CB -0.124 63.038 63.200 -0.064 0.000 0.782 49 S HN 0.654 nan 8.310 nan 0.000 0.520 50 S N 1.059 116.236 115.700 -0.871 0.000 2.458 50 S HA 0.407 4.856 4.470 -0.035 0.000 0.223 50 S C 1.848 176.038 174.600 -0.684 0.000 1.019 50 S CA 0.795 58.224 58.200 -1.286 0.000 0.937 50 S CB -0.691 61.155 63.200 -2.256 0.000 0.788 50 S HN 1.390 nan 8.310 nan 0.000 0.511 51 G N 0.919 109.412 108.800 -0.511 0.000 2.176 51 G HA2 -0.212 3.727 3.960 -0.035 0.000 0.253 51 G HA3 -0.212 3.727 3.960 -0.035 0.000 0.253 51 G C -0.039 174.714 174.900 -0.245 0.000 0.979 51 G CA 0.207 45.131 45.100 -0.294 0.000 0.641 51 G HN 0.557 nan 8.290 nan 0.000 0.530 52 L N 1.070 122.078 121.223 -0.359 0.000 2.410 52 L HA 0.486 4.805 4.340 -0.035 0.000 0.273 52 L C 0.474 177.428 176.870 0.139 0.000 1.144 52 L CA -0.440 54.309 54.840 -0.152 0.000 0.863 52 L CB 1.311 43.106 42.059 -0.440 0.000 1.140 52 L HN -0.038 nan 8.230 nan 0.000 0.463 53 V N 3.186 123.238 119.914 0.231 0.000 2.417 53 V HA 0.237 4.336 4.120 -0.035 0.000 0.291 53 V C -0.398 175.816 176.094 0.201 0.000 1.024 53 V CA -0.626 61.792 62.300 0.196 0.000 0.861 53 V CB 1.907 33.766 31.823 0.061 0.000 0.985 53 V HN 0.695 nan 8.190 nan 0.000 0.436 54 W N 5.866 127.105 121.300 -0.102 0.000 2.358 54 W HA 0.380 5.022 4.660 -0.031 0.000 0.307 54 W C 0.026 176.445 176.519 -0.167 0.000 1.203 54 W CA -0.463 56.685 57.345 -0.328 0.000 1.279 54 W CB 1.477 30.680 29.460 -0.429 0.000 1.264 54 W HN 0.679 nan 8.180 nan 0.000 0.474 55 T N 2.305 116.497 114.554 -0.603 0.000 2.767 55 T HA 0.240 4.569 4.350 -0.035 0.000 0.284 55 T C 0.432 174.756 174.700 -0.627 0.000 0.973 55 T CA -0.743 61.092 62.100 -0.441 0.000 0.996 55 T CB 1.277 69.963 68.868 -0.303 0.000 0.927 55 T HN 0.383 nan 8.240 nan 0.000 0.456 56 S N 2.477 117.990 115.700 -0.311 0.000 4.183 56 S HA 0.394 4.843 4.470 -0.035 0.000 0.195 56 S C 0.969 175.479 174.600 -0.151 0.000 1.421 56 S CA -0.845 57.247 58.200 -0.180 0.000 0.920 56 S CB -0.898 62.313 63.200 0.018 0.000 1.525 56 S HN 1.121 nan 8.310 nan 0.000 0.447 57 G N 3.459 112.122 108.800 -0.228 0.000 2.432 57 G HA2 0.391 4.330 3.960 -0.035 0.000 0.239 57 G HA3 0.391 4.330 3.960 -0.035 0.000 0.239 57 G C -2.110 172.744 174.900 -0.077 0.000 1.291 57 G CA -1.108 43.906 45.100 -0.144 0.000 0.863 57 G HN 0.484 nan 8.290 nan 0.000 0.560 58 P HA 0.257 nan 4.420 nan 0.000 0.274 58 P C 0.476 177.770 177.300 -0.011 0.000 1.246 58 P CA 0.069 63.159 63.100 -0.017 0.000 0.795 58 P CB 1.738 33.429 31.700 -0.015 0.000 1.006 59 A N 1.569 124.392 122.820 0.005 0.000 1.884 59 A HA 0.269 4.568 4.320 -0.035 0.000 0.212 59 A C 1.917 179.519 177.584 0.030 0.000 1.265 59 A CA 1.311 53.356 52.037 0.013 0.000 0.626 59 A CB -1.146 17.861 19.000 0.012 0.000 0.943 59 A HN 0.593 nan 8.150 nan 0.000 0.466 60 G N -0.483 108.340 108.800 0.039 0.000 3.324 60 G HA2 0.444 4.383 3.960 -0.035 0.000 0.251 60 G HA3 0.444 4.383 3.960 -0.035 0.000 0.251 60 G C -0.073 174.884 174.900 0.095 0.000 1.072 60 G CA -0.083 45.054 45.100 0.061 0.000 0.787 60 G HN 0.410 nan 8.290 nan 0.000 0.537 61 E N -0.513 119.734 120.200 0.079 0.000 2.254 61 E HA 0.739 5.068 4.350 -0.035 0.000 0.261 61 E C 0.532 177.173 176.600 0.069 0.000 1.051 61 E CA 0.070 56.529 56.400 0.098 0.000 0.902 61 E CB 1.825 31.550 29.700 0.043 0.000 1.168 61 E HN 0.213 nan 8.360 nan 0.000 0.423 62 G N -0.728 108.077 108.800 0.008 0.000 2.489 62 G HA2 0.579 4.518 3.960 -0.035 0.000 0.305 62 G HA3 0.579 4.518 3.960 -0.035 0.000 0.305 62 G C -1.351 173.028 174.900 -0.868 0.000 1.311 62 G CA -0.223 44.550 45.100 -0.544 0.000 0.813 62 G HN 0.811 nan 8.290 nan 0.000 0.480 63 S N -1.721 113.059 115.700 -1.534 0.000 2.578 63 S HA 0.644 5.093 4.470 -0.035 0.000 0.272 63 S C -1.742 172.448 174.600 -0.683 0.000 1.145 63 S CA -0.872 56.842 58.200 -0.812 0.000 0.835 63 S CB 1.196 64.228 63.200 -0.281 0.000 1.104 63 S HN 0.752 nan 8.310 nan 0.000 0.458 64 Y N 1.013 121.307 120.300 -0.010 0.000 2.307 64 Y HA 0.642 5.170 4.550 -0.036 0.000 0.324 64 Y C 1.064 176.948 175.900 -0.026 0.000 1.238 64 Y CA -0.018 58.132 58.100 0.083 0.000 1.280 64 Y CB 1.508 40.093 38.460 0.209 0.000 1.248 64 Y HN 0.769 nan 8.280 nan 0.000 0.508 65 S N 3.228 119.008 115.700 0.133 0.000 2.448 65 S HA 0.478 4.927 4.470 -0.035 0.000 0.320 65 S C -0.645 173.959 174.600 0.006 0.000 1.071 65 S CA -0.633 57.586 58.200 0.032 0.000 1.113 65 S CB -0.374 62.820 63.200 -0.009 0.000 0.972 65 S HN 0.506 nan 8.310 nan 0.000 0.465 66 I N 4.930 125.480 120.570 -0.034 0.000 2.396 66 I HA 0.151 4.300 4.170 -0.035 0.000 0.289 66 I C 1.716 177.784 176.117 -0.082 0.000 1.056 66 I CA -0.085 61.140 61.300 -0.124 0.000 1.365 66 I CB 1.426 39.278 38.000 -0.246 0.000 1.407 66 I HN 0.798 nan 8.210 nan 0.000 0.509 67 T N 0.016 114.518 114.554 -0.088 0.000 3.034 67 T HA 0.113 4.443 4.350 -0.035 0.000 0.248 67 T C 0.687 175.363 174.700 -0.040 0.000 1.040 67 T CA 0.431 62.500 62.100 -0.052 0.000 1.107 67 T CB 0.160 68.997 68.868 -0.051 0.000 0.932 67 T HN 0.613 nan 8.240 nan 0.000 0.474 68 T N -0.877 113.640 114.554 -0.060 0.000 2.896 68 T HA 0.571 4.901 4.350 -0.035 0.000 0.297 68 T C -2.574 172.106 174.700 -0.033 0.000 1.108 68 T CA -1.671 60.416 62.100 -0.021 0.000 1.004 68 T CB 2.215 71.078 68.868 -0.008 0.000 1.159 68 T HN -0.212 nan 8.240 nan 0.000 0.499 69 P HA -0.044 nan 4.420 nan 0.000 0.229 69 P C 1.685 179.123 177.300 0.230 0.000 1.160 69 P CA 0.844 64.098 63.100 0.256 0.000 0.777 69 P CB -0.032 31.845 31.700 0.295 0.000 0.814 70 S N 0.366 116.128 115.700 0.103 0.000 2.440 70 S HA -0.210 4.239 4.470 -0.035 0.000 0.238 70 S C 1.932 176.603 174.600 0.118 0.000 1.010 70 S CA 0.981 59.236 58.200 0.092 0.000 0.972 70 S CB -1.146 62.092 63.200 0.064 0.000 0.774 70 S HN 0.237 nan 8.310 nan 0.000 0.501 71 Q N -0.538 119.292 119.800 0.050 0.000 2.436 71 Q HA 0.113 4.432 4.340 -0.035 0.000 0.209 71 Q C 1.096 177.155 176.000 0.097 0.000 0.965 71 Q CA 0.768 56.631 55.803 0.100 0.000 0.910 71 Q CB -0.349 28.300 28.738 -0.148 0.000 0.980 71 Q HN 0.642 nan 8.270 nan 0.000 0.491 72 F N -0.488 119.543 119.950 0.135 0.000 2.365 72 F HA -0.153 4.352 4.527 -0.036 0.000 0.300 72 F C 2.028 177.893 175.800 0.109 0.000 1.090 72 F CA 0.533 58.603 58.000 0.116 0.000 1.408 72 F CB -0.218 38.819 39.000 0.063 0.000 1.060 72 F HN -0.106 nan 8.300 nan 0.000 0.534 73 V N -0.736 119.298 119.914 0.199 0.000 2.295 73 V HA -0.306 3.794 4.120 -0.035 0.000 0.246 73 V C 2.130 178.310 176.094 0.143 0.000 1.049 73 V CA 1.681 63.991 62.300 0.016 0.000 1.024 73 V CB -0.892 30.789 31.823 -0.236 0.000 0.648 73 V HN 0.175 nan 8.190 nan 0.000 0.447 74 F N -0.286 119.823 119.950 0.266 0.000 2.307 74 F HA -0.103 4.402 4.527 -0.037 0.000 0.301 74 F C 1.812 177.958 175.800 0.577 0.000 1.076 74 F CA 1.243 59.502 58.000 0.432 0.000 1.383 74 F CB -0.357 38.801 39.000 0.264 0.000 1.055 74 F HN 0.094 nan 8.300 nan 0.000 0.526 75 L N -0.898 120.653 121.223 0.547 0.000 2.667 75 L HA 0.143 4.462 4.340 -0.035 0.000 0.232 75 L C 1.268 178.362 176.870 0.373 0.000 1.138 75 L CA -0.270 54.848 54.840 0.463 0.000 0.921 75 L CB -0.545 41.732 42.059 0.363 0.000 1.180 75 L HN 0.048 nan 8.230 nan 0.000 0.487 76 S N -1.723 114.168 115.700 0.318 0.000 2.598 76 S HA 0.100 4.549 4.470 -0.035 0.000 0.267 76 S C 0.736 175.468 174.600 0.221 0.000 1.189 76 S CA -0.481 57.848 58.200 0.215 0.000 1.010 76 S CB 1.142 64.418 63.200 0.128 0.000 1.084 76 S HN 0.027 nan 8.310 nan 0.000 0.541 77 S N -0.051 115.747 115.700 0.163 0.000 4.120 77 S HA 0.479 4.928 4.470 -0.035 0.000 0.196 77 S C 0.386 175.062 174.600 0.127 0.000 1.447 77 S CA -0.339 57.968 58.200 0.178 0.000 0.939 77 S CB -1.407 61.886 63.200 0.156 0.000 1.496 77 S HN 0.902 nan 8.310 nan 0.000 0.460 78 A N 3.065 125.882 122.820 -0.004 0.000 2.538 78 A HA 0.430 4.729 4.320 -0.035 0.000 0.269 78 A C -0.394 177.055 177.584 -0.225 0.000 1.231 78 A CA -0.689 51.186 52.037 -0.270 0.000 0.948 78 A CB 0.157 18.860 19.000 -0.495 0.000 1.110 78 A HN 0.745 nan 8.150 nan 0.000 0.529 79 W N -0.548 120.988 121.300 0.393 0.000 2.587 79 W HA 0.681 5.314 4.660 -0.045 0.000 0.324 79 W C 0.051 176.751 176.519 0.302 0.000 1.040 79 W CA -0.590 56.991 57.345 0.393 0.000 1.222 79 W CB 1.648 31.243 29.460 0.225 0.000 1.381 79 W HN 0.224 nan 8.180 nan 0.000 0.483 80 A N 2.048 125.170 122.820 0.503 0.000 2.401 80 A HA 0.470 4.769 4.320 -0.035 0.000 0.310 80 A C -1.227 176.447 177.584 0.149 0.000 1.075 80 A CA -0.750 51.368 52.037 0.135 0.000 0.746 80 A CB 1.181 20.001 19.000 -0.300 0.000 1.277 80 A HN 0.598 nan 8.150 nan 0.000 0.425 81 D N 2.372 122.804 120.400 0.054 0.000 2.434 81 D HA 0.257 4.877 4.640 -0.035 0.000 0.252 81 D C -1.520 174.807 176.300 0.045 0.000 1.185 81 D CA -1.058 52.976 54.000 0.058 0.000 0.886 81 D CB 0.985 41.791 40.800 0.010 0.000 1.148 81 D HN 0.145 nan 8.370 nan 0.000 0.483 82 P HA -0.100 nan 4.420 nan 0.000 0.218 82 P C 1.313 178.627 177.300 0.023 0.000 1.148 82 P CA 0.903 64.050 63.100 0.079 0.000 0.822 82 P CB 0.238 31.994 31.700 0.094 0.000 0.784 83 I N -0.584 119.990 120.570 0.007 0.000 2.235 83 I HA -0.164 3.986 4.170 -0.035 0.000 0.241 83 I C 2.552 178.648 176.117 -0.035 0.000 1.085 83 I CA 1.148 62.440 61.300 -0.012 0.000 1.378 83 I CB -0.454 37.538 38.000 -0.013 0.000 1.076 83 I HN -0.026 nan 8.210 nan 0.000 0.415 84 E N 1.095 121.266 120.200 -0.049 0.000 2.130 84 E HA -0.298 4.032 4.350 -0.035 0.000 0.196 84 E C 2.208 178.729 176.600 -0.132 0.000 0.998 84 E CA 1.483 57.830 56.400 -0.088 0.000 0.806 84 E CB -0.014 29.628 29.700 -0.097 0.000 0.738 84 E HN 0.330 nan 8.360 nan 0.000 0.459 85 L N 0.481 121.625 121.223 -0.131 0.000 2.044 85 L HA -0.063 4.256 4.340 -0.035 0.000 0.205 85 L C 2.299 179.122 176.870 -0.079 0.000 1.075 85 L CA 1.266 56.002 54.840 -0.174 0.000 0.747 85 L CB -0.472 41.496 42.059 -0.152 0.000 0.903 85 L HN 0.269 nan 8.230 nan 0.000 0.435 86 I N 0.098 120.657 120.570 -0.019 0.000 2.567 86 I HA -0.218 3.932 4.170 -0.035 0.000 0.257 86 I C 1.918 178.042 176.117 0.010 0.000 1.184 86 I CA 1.205 62.519 61.300 0.023 0.000 1.451 86 I CB -0.699 37.316 38.000 0.024 0.000 1.089 86 I HN 0.361 nan 8.210 nan 0.000 0.441 87 N N 0.200 118.884 118.700 -0.028 0.000 2.216 87 N HA -0.049 4.670 4.740 -0.035 0.000 0.183 87 N C 1.900 177.385 175.510 -0.042 0.000 1.017 87 N CA 1.109 54.140 53.050 -0.031 0.000 0.861 87 N CB -0.301 38.157 38.487 -0.048 0.000 0.986 87 N HN 0.359 nan 8.380 nan 0.000 0.428 88 L N 0.043 121.201 121.223 -0.109 0.000 2.042 88 L HA -0.209 4.111 4.340 -0.035 0.000 0.210 88 L C 2.174 179.067 176.870 0.040 0.000 1.076 88 L CA 0.982 55.718 54.840 -0.172 0.000 0.749 88 L CB -0.498 41.231 42.059 -0.550 0.000 0.893 88 L HN 0.244 nan 8.230 nan 0.000 0.432 89 C N -0.876 118.513 119.300 0.148 0.000 2.440 89 C HA -0.140 4.299 4.460 -0.035 0.000 0.278 89 C C 2.930 178.022 174.990 0.170 0.000 1.295 89 C CA 1.193 60.378 59.018 0.278 0.000 1.738 89 C CB -0.801 27.079 27.740 0.235 0.000 1.987 89 C HN 0.522 nan 8.230 nan 0.000 0.492 90 T N 1.587 116.198 114.554 0.095 0.000 2.708 90 T HA -0.134 4.195 4.350 -0.035 0.000 0.266 90 T C 1.597 176.334 174.700 0.061 0.000 1.037 90 T CA 1.508 63.646 62.100 0.064 0.000 1.146 90 T CB -0.343 68.544 68.868 0.032 0.000 0.865 90 T HN 0.516 nan 8.240 nan 0.000 0.435 91 N N 1.033 119.763 118.700 0.050 0.000 2.409 91 N HA 0.137 4.856 4.740 -0.035 0.000 0.179 91 N C 2.012 177.562 175.510 0.067 0.000 1.032 91 N CA 0.808 53.878 53.050 0.033 0.000 0.898 91 N CB -0.320 38.169 38.487 0.004 0.000 0.971 91 N HN 0.384 nan 8.380 nan 0.000 0.441 92 A N 1.537 124.453 122.820 0.159 0.000 1.877 92 A HA -0.037 4.262 4.320 -0.035 0.000 0.216 92 A C 2.198 179.916 177.584 0.224 0.000 1.186 92 A CA 0.848 53.065 52.037 0.300 0.000 0.620 92 A CB -0.788 18.531 19.000 0.532 0.000 0.822 92 A HN 0.204 nan 8.150 nan 0.000 0.443 93 L N -0.437 120.900 121.223 0.189 0.000 2.450 93 L HA -0.097 4.222 4.340 -0.035 0.000 0.224 93 L C 1.977 178.850 176.870 0.004 0.000 1.149 93 L CA 0.578 55.498 54.840 0.132 0.000 0.816 93 L CB -0.354 41.772 42.059 0.111 0.000 0.932 93 L HN 0.501 nan 8.230 nan 0.000 0.449 94 G N -0.547 108.234 108.800 -0.031 0.000 3.678 94 G HA2 0.074 4.013 3.960 -0.035 0.000 0.287 94 G HA3 0.074 4.013 3.960 -0.035 0.000 0.287 94 G C 0.126 174.931 174.900 -0.158 0.000 1.280 94 G CA -0.287 44.769 45.100 -0.074 0.000 1.118 94 G HN 0.128 nan 8.290 nan 0.000 0.563 95 N N -0.015 118.488 118.700 -0.327 0.000 2.328 95 N HA 0.274 4.994 4.740 -0.035 0.000 0.299 95 N C -0.655 174.522 175.510 -0.555 0.000 1.179 95 N CA -0.519 52.229 53.050 -0.502 0.000 0.793 95 N CB 1.664 39.665 38.487 -0.810 0.000 1.366 95 N HN -0.036 nan 8.380 nan 0.000 0.493 96 Q N 1.716 121.296 119.800 -0.368 0.000 2.490 96 Q HA 0.217 4.536 4.340 -0.035 0.000 0.226 96 Q C -0.077 175.846 176.000 -0.128 0.000 1.132 96 Q CA -0.140 55.543 55.803 -0.200 0.000 0.928 96 Q CB -0.091 28.596 28.738 -0.085 0.000 1.299 96 Q HN 0.460 nan 8.270 nan 0.000 0.528 97 F N 0.584 120.571 119.950 0.062 0.000 2.769 97 F HA 0.027 4.531 4.527 -0.039 0.000 0.304 97 F C 1.801 177.637 175.800 0.060 0.000 1.158 97 F CA 0.194 58.243 58.000 0.083 0.000 1.398 97 F CB 0.236 39.302 39.000 0.110 0.000 1.094 97 F HN 0.322 nan 8.300 nan 0.000 0.553 98 Q N -0.205 119.699 119.800 0.173 0.000 2.245 98 Q HA -0.024 4.295 4.340 -0.035 0.000 0.201 98 Q C 1.269 177.330 176.000 0.102 0.000 0.955 98 Q CA 0.863 56.734 55.803 0.113 0.000 0.870 98 Q CB -0.421 28.356 28.738 0.065 0.000 0.945 98 Q HN 0.428 nan 8.270 nan 0.000 0.461 99 T N -2.560 112.057 114.554 0.104 0.000 2.918 99 T HA 0.222 4.551 4.350 -0.035 0.000 0.283 99 T C 0.927 175.696 174.700 0.115 0.000 1.001 99 T CA -0.519 61.631 62.100 0.084 0.000 1.041 99 T CB 1.899 70.798 68.868 0.052 0.000 1.028 99 T HN -0.124 nan 8.240 nan 0.000 0.511 100 Q N 0.548 120.397 119.800 0.082 0.000 1.994 100 Q HA -0.075 4.244 4.340 -0.035 0.000 0.198 100 Q C 2.458 178.506 176.000 0.081 0.000 0.976 100 Q CA 1.892 57.743 55.803 0.081 0.000 0.828 100 Q CB -0.640 28.130 28.738 0.053 0.000 0.894 100 Q HN 0.890 nan 8.270 nan 0.000 0.432 101 Q N -0.633 119.201 119.800 0.056 0.000 2.173 101 Q HA -0.271 4.048 4.340 -0.035 0.000 0.208 101 Q C 1.748 177.783 176.000 0.059 0.000 0.989 101 Q CA 1.824 57.652 55.803 0.041 0.000 0.872 101 Q CB -0.351 28.402 28.738 0.024 0.000 0.909 101 Q HN 0.487 nan 8.270 nan 0.000 0.420 102 A N 1.188 124.069 122.820 0.102 0.000 1.841 102 A HA -0.226 4.073 4.320 -0.035 0.000 0.216 102 A C 2.039 179.782 177.584 0.265 0.000 1.199 102 A CA 1.736 53.882 52.037 0.180 0.000 0.621 102 A CB -0.668 18.449 19.000 0.195 0.000 0.835 102 A HN 0.418 nan 8.150 nan 0.000 0.445 103 R N -1.218 119.459 120.500 0.294 0.000 2.127 103 R HA -0.103 4.216 4.340 -0.035 0.000 0.238 103 R C 2.029 178.266 176.300 -0.105 0.000 1.134 103 R CA 1.712 57.904 56.100 0.152 0.000 0.975 103 R CB -0.633 29.798 30.300 0.218 0.000 0.865 103 R HN 0.534 nan 8.270 nan 0.000 0.447 104 T N 0.096 114.631 114.554 -0.031 0.000 2.978 104 T HA 0.022 4.352 4.350 -0.035 0.000 0.262 104 T C 1.857 176.498 174.700 -0.099 0.000 1.063 104 T CA 0.533 62.597 62.100 -0.061 0.000 1.140 104 T CB 0.259 69.121 68.868 -0.009 0.000 0.886 104 T HN -0.022 nan 8.240 nan 0.000 0.470 105 V N 1.785 121.654 119.914 -0.075 0.000 2.331 105 V HA -0.068 4.031 4.120 -0.035 0.000 0.242 105 V C 2.758 178.786 176.094 -0.109 0.000 1.034 105 V CA 1.489 63.749 62.300 -0.067 0.000 1.027 105 V CB -0.479 31.328 31.823 -0.025 0.000 0.667 105 V HN 0.480 nan 8.190 nan 0.000 0.457 106 V N -0.969 118.874 119.914 -0.118 0.000 2.490 106 V HA -0.295 3.804 4.120 -0.035 0.000 0.250 106 V C 2.217 178.147 176.094 -0.274 0.000 1.061 106 V CA 2.377 64.619 62.300 -0.097 0.000 1.064 106 V CB -0.860 31.051 31.823 0.146 0.000 0.670 106 V HN 0.622 nan 8.190 nan 0.000 0.461 107 Q N 0.813 120.158 119.800 -0.758 0.000 2.084 107 Q HA -0.284 4.035 4.340 -0.035 0.000 0.202 107 Q C 2.583 178.514 176.000 -0.115 0.000 0.978 107 Q CA 2.300 57.705 55.803 -0.663 0.000 0.844 107 Q CB -0.237 28.131 28.738 -0.618 0.000 0.898 107 Q HN 0.741 nan 8.270 nan 0.000 0.426 108 R N -0.066 120.366 120.500 -0.112 0.000 2.120 108 R HA -0.148 4.171 4.340 -0.035 0.000 0.234 108 R C 2.112 178.393 176.300 -0.032 0.000 1.123 108 R CA 1.611 57.689 56.100 -0.036 0.000 0.975 108 R CB 0.046 30.320 30.300 -0.043 0.000 0.866 108 R HN 0.412 nan 8.270 nan 0.000 0.446 109 Q N -0.991 118.763 119.800 -0.077 0.000 2.172 109 Q HA -0.104 4.215 4.340 -0.035 0.000 0.200 109 Q C 1.105 176.962 176.000 -0.238 0.000 0.964 109 Q CA 1.088 56.789 55.803 -0.169 0.000 0.855 109 Q CB 0.143 28.741 28.738 -0.232 0.000 0.918 109 Q HN 0.318 nan 8.270 nan 0.000 0.444 110 F N -0.724 119.201 119.950 -0.042 0.000 2.797 110 F HA 0.037 4.555 4.527 -0.014 0.000 0.302 110 F C 2.070 177.969 175.800 0.165 0.000 1.130 110 F CA 0.346 58.364 58.000 0.031 0.000 1.387 110 F CB 0.425 39.523 39.000 0.162 0.000 1.107 110 F HN -0.029 nan 8.300 nan 0.000 0.577 111 S N -0.749 115.093 115.700 0.238 0.000 2.599 111 S HA 0.048 4.497 4.470 -0.035 0.000 0.236 111 S C 1.619 176.364 174.600 0.241 0.000 1.077 111 S CA 0.173 58.548 58.200 0.291 0.000 0.906 111 S CB 0.002 63.306 63.200 0.174 0.000 0.804 111 S HN 0.348 nan 8.310 nan 0.000 0.497 112 E N 0.538 120.779 120.200 0.068 0.000 2.447 112 E HA 0.110 4.439 4.350 -0.035 0.000 0.195 112 E C 1.703 178.265 176.600 -0.063 0.000 1.028 112 E CA 0.243 56.659 56.400 0.027 0.000 0.876 112 E CB 0.230 29.925 29.700 -0.009 0.000 0.885 112 E HN 0.332 nan 8.360 nan 0.000 0.500 113 V N 0.701 120.464 119.914 -0.252 0.000 2.490 113 V HA -0.177 3.922 4.120 -0.035 0.000 0.250 113 V C 0.006 175.879 176.094 -0.368 0.000 1.061 113 V CA 1.131 63.175 62.300 -0.427 0.000 1.064 113 V CB -0.175 31.208 31.823 -0.734 0.000 0.670 113 V HN 0.262 nan 8.190 nan 0.000 0.461 114 W N 2.347 123.651 121.300 0.006 0.000 2.481 114 W HA 0.466 5.119 4.660 -0.011 0.000 0.320 114 W C 0.311 176.855 176.519 0.041 0.000 1.209 114 W CA -0.610 56.746 57.345 0.018 0.000 1.400 114 W CB -0.074 29.360 29.460 -0.045 0.000 1.361 114 W HN 0.052 nan 8.180 nan 0.000 0.456 115 K N 4.507 125.058 120.400 0.252 0.000 2.352 115 K HA 0.527 4.826 4.320 -0.035 0.000 0.240 115 K C -2.591 174.175 176.600 0.278 0.000 1.017 115 K CA -2.187 54.221 56.287 0.203 0.000 0.851 115 K CB 1.856 34.428 32.500 0.119 0.000 1.261 115 K HN -0.002 nan 8.250 nan 0.000 0.451 116 P HA 0.073 nan 4.420 nan 0.000 0.293 116 P C -0.259 177.167 177.300 0.209 0.000 1.313 116 P CA -0.098 63.196 63.100 0.323 0.000 0.787 116 P CB 1.809 33.653 31.700 0.240 0.000 0.910 117 S N 3.705 119.511 115.700 0.176 0.000 2.468 117 S HA 0.258 4.707 4.470 -0.035 0.000 0.226 117 S C -1.797 172.602 174.600 -0.336 0.000 1.051 117 S CA -0.004 58.061 58.200 -0.225 0.000 0.943 117 S CB -0.913 61.943 63.200 -0.573 0.000 0.810 117 S HN 0.362 nan 8.310 nan 0.000 0.509 118 P HA 0.505 nan 4.420 nan 0.000 0.303 118 P C -1.309 176.066 177.300 0.125 0.000 1.350 118 P CA -0.274 62.711 63.100 -0.192 0.000 0.880 118 P CB 1.653 33.094 31.700 -0.432 0.000 1.018 119 Q N 0.735 120.650 119.800 0.192 0.000 2.484 119 Q HA 0.317 4.636 4.340 -0.035 0.000 0.285 119 Q C 0.749 176.985 176.000 0.392 0.000 1.097 119 Q CA -0.942 55.017 55.803 0.261 0.000 0.802 119 Q CB 2.062 30.919 28.738 0.198 0.000 1.444 119 Q HN -0.035 nan 8.270 nan 0.000 0.429 120 V N 0.241 120.368 119.914 0.355 0.000 2.469 120 V HA -0.214 3.886 4.120 -0.035 0.000 0.251 120 V C 1.558 177.893 176.094 0.401 0.000 1.064 120 V CA 2.509 65.046 62.300 0.395 0.000 1.066 120 V CB -0.512 31.477 31.823 0.276 0.000 0.667 120 V HN 0.993 nan 8.190 nan 0.000 0.461 121 T N -3.281 111.465 114.554 0.321 0.000 3.215 121 T HA 0.424 4.753 4.350 -0.035 0.000 0.271 121 T C -0.217 174.695 174.700 0.353 0.000 1.012 121 T CA -0.147 62.127 62.100 0.290 0.000 0.899 121 T CB 0.350 69.318 68.868 0.168 0.000 1.089 121 T HN 0.081 nan 8.240 nan 0.000 0.552 122 V N 1.504 121.644 119.914 0.376 0.000 2.501 122 V HA 0.417 4.516 4.120 -0.035 0.000 0.277 122 V C 0.055 176.195 176.094 0.077 0.000 1.004 122 V CA -1.175 61.237 62.300 0.186 0.000 0.862 122 V CB 1.356 33.240 31.823 0.101 0.000 1.035 122 V HN 0.434 nan 8.190 nan 0.000 0.448 123 R N 2.810 123.103 120.500 -0.345 0.000 2.623 123 R HA 0.198 4.518 4.340 -0.035 0.000 0.271 123 R C -0.002 176.149 176.300 -0.248 0.000 1.043 123 R CA -0.369 55.350 56.100 -0.636 0.000 1.083 123 R CB 0.412 29.641 30.300 -1.784 0.000 0.974 123 R HN 0.550 nan 8.270 nan 0.000 0.436 124 F N 6.575 126.389 119.950 -0.226 0.000 2.637 124 F HA -0.033 4.479 4.527 -0.026 0.000 0.372 124 F C -1.561 174.014 175.800 -0.376 0.000 1.107 124 F CA -0.889 56.836 58.000 -0.459 0.000 1.325 124 F CB 0.269 38.889 39.000 -0.634 0.000 1.016 124 F HN 0.526 nan 8.300 nan 0.000 0.593 125 P HA -0.104 nan 4.420 nan 0.000 0.266 125 P C -0.095 177.191 177.300 -0.023 0.000 1.193 125 P CA 0.249 63.181 63.100 -0.279 0.000 0.770 125 P CB 0.639 32.094 31.700 -0.409 0.000 0.836 126 D N 2.223 122.582 120.400 -0.067 0.000 2.078 126 D HA -0.163 4.456 4.640 -0.035 0.000 0.193 126 D C 1.467 177.758 176.300 -0.015 0.000 0.990 126 D CA 2.551 56.522 54.000 -0.047 0.000 0.827 126 D CB -0.054 40.711 40.800 -0.058 0.000 0.975 126 D HN 0.394 nan 8.370 nan 0.000 0.451 127 S N -1.574 114.128 115.700 0.003 0.000 2.593 127 S HA 0.186 4.635 4.470 -0.035 0.000 0.235 127 S C 0.320 174.977 174.600 0.095 0.000 1.059 127 S CA -0.633 57.587 58.200 0.034 0.000 0.953 127 S CB 0.273 63.499 63.200 0.043 0.000 0.897 127 S HN 0.038 nan 8.310 nan 0.000 0.507 128 D N 1.619 122.073 120.400 0.090 0.000 2.363 128 D HA 0.445 5.064 4.640 -0.035 0.000 0.240 128 D C -0.593 175.852 176.300 0.241 0.000 1.236 128 D CA 0.174 54.279 54.000 0.175 0.000 0.927 128 D CB 0.219 41.057 40.800 0.064 0.000 1.150 128 D HN 0.145 nan 8.370 nan 0.000 0.458 129 F N 0.006 120.024 119.950 0.113 0.000 2.497 129 F HA 0.449 4.952 4.527 -0.040 0.000 0.331 129 F C 0.782 176.696 175.800 0.190 0.000 1.060 129 F CA -0.497 57.616 58.000 0.188 0.000 0.989 129 F CB 1.127 40.214 39.000 0.145 0.000 1.245 129 F HN -0.208 nan 8.300 nan 0.000 0.486 130 K N 0.592 121.286 120.400 0.490 0.000 2.512 130 K HA 0.627 4.926 4.320 -0.035 0.000 0.263 130 K C -1.674 175.362 176.600 0.727 0.000 0.966 130 K CA -0.765 55.814 56.287 0.487 0.000 0.851 130 K CB 2.347 35.023 32.500 0.293 0.000 1.395 130 K HN 0.289 nan 8.250 nan 0.000 0.440 131 V N 1.805 122.155 119.914 0.727 0.000 2.435 131 V HA 0.277 4.376 4.120 -0.035 0.000 0.290 131 V C -0.828 175.788 176.094 0.869 0.000 1.030 131 V CA -0.923 61.809 62.300 0.721 0.000 0.881 131 V CB 1.073 33.199 31.823 0.505 0.000 0.983 131 V HN 0.607 nan 8.190 nan 0.000 0.445 132 Y N 4.579 125.215 120.300 0.561 0.000 2.404 132 Y HA 0.432 4.959 4.550 -0.038 0.000 0.344 132 Y C 1.273 177.065 175.900 -0.181 0.000 0.970 132 Y CA -1.183 56.945 58.100 0.047 0.000 1.180 132 Y CB 0.970 39.606 38.460 0.294 0.000 1.138 132 Y HN 0.703 nan 8.280 nan 0.000 0.510 133 R N 3.380 123.341 120.500 -0.898 0.000 2.139 133 R HA -0.211 4.109 4.340 -0.035 0.000 0.243 133 R C 0.120 175.598 176.300 -1.369 0.000 1.145 133 R CA 2.130 57.301 56.100 -1.548 0.000 0.976 133 R CB -0.561 28.568 30.300 -1.952 0.000 0.866 133 R HN 0.749 nan 8.270 nan 0.000 0.449 134 Y N -0.541 118.980 120.300 -1.297 0.000 2.507 134 Y HA 0.292 4.822 4.550 -0.033 0.000 0.254 134 Y C 0.060 175.695 175.900 -0.442 0.000 1.171 134 Y CA -0.702 56.864 58.100 -0.890 0.000 1.238 134 Y CB -0.523 37.382 38.460 -0.924 0.000 1.148 134 Y HN 0.093 nan 8.280 nan 0.000 0.525 135 N N 1.027 119.679 118.700 -0.080 0.000 2.293 135 N HA -0.059 4.661 4.740 -0.035 0.000 0.253 135 N C 1.429 177.024 175.510 0.142 0.000 1.248 135 N CA 0.725 53.969 53.050 0.323 0.000 0.845 135 N CB 0.876 39.586 38.487 0.371 0.000 1.073 135 N HN 0.317 nan 8.380 nan 0.000 0.464 136 A N 2.959 125.885 122.820 0.177 0.000 1.958 136 A HA -0.165 4.135 4.320 -0.035 0.000 0.221 136 A C 1.876 179.497 177.584 0.062 0.000 1.178 136 A CA 1.944 54.042 52.037 0.103 0.000 0.642 136 A CB -0.473 18.594 19.000 0.112 0.000 0.816 136 A HN 0.551 nan 8.150 nan 0.000 0.453 137 V N -0.836 119.121 119.914 0.072 0.000 2.685 137 V HA -0.004 4.096 4.120 -0.035 0.000 0.244 137 V C 2.311 178.420 176.094 0.026 0.000 1.054 137 V CA 1.044 63.371 62.300 0.046 0.000 1.076 137 V CB -0.267 31.588 31.823 0.054 0.000 0.725 137 V HN 0.529 nan 8.190 nan 0.000 0.467 138 L N -0.126 121.115 121.223 0.031 0.000 2.240 138 L HA -0.063 4.256 4.340 -0.035 0.000 0.211 138 L C 2.343 179.170 176.870 -0.071 0.000 1.106 138 L CA 1.165 56.011 54.840 0.009 0.000 0.793 138 L CB -0.513 41.575 42.059 0.049 0.000 0.927 138 L HN 0.364 nan 8.230 nan 0.000 0.446 139 D N 0.743 121.077 120.400 -0.109 0.000 2.106 139 D HA -0.158 4.461 4.640 -0.035 0.000 0.191 139 D C -0.546 175.675 176.300 -0.132 0.000 0.997 139 D CA 1.612 55.502 54.000 -0.185 0.000 0.834 139 D CB -0.908 39.822 40.800 -0.116 0.000 0.956 139 D HN 0.146 nan 8.370 nan 0.000 0.448 140 P HA -0.044 nan 4.420 nan 0.000 0.218 140 P C 1.758 179.015 177.300 -0.070 0.000 1.149 140 P CA 0.839 63.901 63.100 -0.063 0.000 0.817 140 P CB -0.074 31.602 31.700 -0.039 0.000 0.785 141 L N -1.379 119.808 121.223 -0.061 0.000 2.072 141 L HA -0.080 4.239 4.340 -0.035 0.000 0.205 141 L C 2.272 179.098 176.870 -0.073 0.000 1.079 141 L CA 1.138 55.943 54.840 -0.059 0.000 0.752 141 L CB -1.103 40.939 42.059 -0.028 0.000 0.906 141 L HN -0.168 nan 8.230 nan 0.000 0.436 142 V N -0.656 119.223 119.914 -0.057 0.000 2.809 142 V HA -0.199 3.900 4.120 -0.035 0.000 0.256 142 V C 2.457 178.512 176.094 -0.066 0.000 1.080 142 V CA 1.793 64.081 62.300 -0.020 0.000 1.102 142 V CB -0.500 31.329 31.823 0.010 0.000 0.705 142 V HN 0.449 nan 8.190 nan 0.000 0.475 143 T N 0.571 115.061 114.554 -0.106 0.000 2.612 143 T HA -0.106 4.224 4.350 -0.035 0.000 0.259 143 T C 2.168 176.814 174.700 -0.090 0.000 1.065 143 T CA 1.680 63.724 62.100 -0.093 0.000 1.167 143 T CB -0.504 68.309 68.868 -0.091 0.000 0.863 143 T HN 0.535 nan 8.240 nan 0.000 0.407 144 A N 1.424 124.184 122.820 -0.102 0.000 1.940 144 A HA -0.163 4.136 4.320 -0.035 0.000 0.221 144 A C 2.252 179.724 177.584 -0.188 0.000 1.190 144 A CA 2.002 53.964 52.037 -0.124 0.000 0.647 144 A CB -1.042 17.888 19.000 -0.116 0.000 0.821 144 A HN 0.435 nan 8.150 nan 0.000 0.457 145 L N -0.394 120.697 121.223 -0.219 0.000 1.976 145 L HA -0.121 4.198 4.340 -0.035 0.000 0.209 145 L C 2.317 178.984 176.870 -0.338 0.000 1.071 145 L CA 1.995 56.613 54.840 -0.369 0.000 0.746 145 L CB -0.631 41.198 42.059 -0.382 0.000 0.890 145 L HN 0.413 nan 8.230 nan 0.000 0.432 146 L N -0.487 120.693 121.223 -0.073 0.000 2.187 146 L HA -0.159 4.160 4.340 -0.035 0.000 0.213 146 L C 2.295 179.216 176.870 0.085 0.000 1.100 146 L CA 1.212 56.139 54.840 0.145 0.000 0.765 146 L CB -1.069 41.068 42.059 0.130 0.000 0.904 146 L HN 0.557 nan 8.230 nan 0.000 0.437 147 G N -1.428 107.344 108.800 -0.045 0.000 2.603 147 G HA2 0.017 3.956 3.960 -0.035 0.000 0.214 147 G HA3 0.017 3.956 3.960 -0.035 0.000 0.214 147 G C 1.621 176.461 174.900 -0.100 0.000 1.140 147 G CA 0.540 45.612 45.100 -0.047 0.000 0.800 147 G HN 0.418 nan 8.290 nan 0.000 0.533 148 A N 0.315 122.995 122.820 -0.234 0.000 2.119 148 A HA 0.316 4.615 4.320 -0.035 0.000 0.216 148 A C 1.758 179.154 177.584 -0.312 0.000 1.152 148 A CA 0.430 52.284 52.037 -0.304 0.000 0.708 148 A CB -0.364 18.379 19.000 -0.427 0.000 0.805 148 A HN 0.240 nan 8.150 nan 0.000 0.460 149 F N 0.272 120.134 119.950 -0.147 0.000 2.604 149 F HA 0.037 4.545 4.527 -0.032 0.000 0.298 149 F C 0.675 176.430 175.800 -0.075 0.000 1.131 149 F CA 0.197 58.112 58.000 -0.140 0.000 1.457 149 F CB -0.020 38.907 39.000 -0.121 0.000 1.095 149 F HN 0.085 nan 8.300 nan 0.000 0.574 150 D N 0.803 121.258 120.400 0.091 0.000 2.563 150 D HA 0.153 4.773 4.640 -0.035 0.000 0.222 150 D C -0.407 175.910 176.300 0.028 0.000 1.145 150 D CA 0.366 54.402 54.000 0.060 0.000 1.001 150 D CB -0.002 40.822 40.800 0.039 0.000 1.049 150 D HN -0.015 nan 8.370 nan 0.000 0.515 151 T N 0.563 115.140 114.554 0.038 0.000 2.906 151 T HA 0.279 4.608 4.350 -0.035 0.000 0.295 151 T C 1.182 175.901 174.700 0.032 0.000 1.061 151 T CA -0.758 61.356 62.100 0.024 0.000 1.000 151 T CB 2.954 71.831 68.868 0.016 0.000 1.103 151 T HN 0.140 nan 8.240 nan 0.000 0.486 152 R N 1.032 121.546 120.500 0.023 0.000 2.055 152 R HA 0.062 4.381 4.340 -0.035 0.000 0.228 152 R C 0.523 176.839 176.300 0.027 0.000 1.143 152 R CA 1.031 57.145 56.100 0.023 0.000 0.945 152 R CB 0.026 30.336 30.300 0.016 0.000 0.841 152 R HN 0.473 nan 8.270 nan 0.000 0.429 153 N N 0.000 118.716 118.700 0.026 0.000 1.763 153 N HA 0.000 4.719 4.740 -0.035 0.000 0.220 153 N CA 0.000 53.066 53.050 0.027 0.000 0.885 153 N CB 0.000 38.500 38.487 0.022 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667